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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Thyroid hormone receptor beta' and Ligand = 'BDBM18884'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18884
PNG
(2-(4-{[4-hydroxy-3-(4-nitrophenyl)-5-(propan-2-yl)...)
Show SMILES CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)cc(c1O)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C26H27NO6/c1-15(2)22-11-18(12-23-16(3)9-21(10-17(23)4)33-14-25(28)29)13-24(26(22)30)19-5-7-20(8-6-19)27(31)32/h5-11,13,15,30H,12,14H2,1-4H3,(H,28,29)
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n/an/a 35n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


J Med Chem 49: 6635-7 (2006)


Article DOI: 10.1021/jm060521i
BindingDB Entry DOI: 10.7270/Q23B5XDF
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18884
PNG
(2-(4-{[4-hydroxy-3-(4-nitrophenyl)-5-(propan-2-yl)...)
Show SMILES CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)cc(c1O)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C26H27NO6/c1-15(2)22-11-18(12-23-16(3)9-21(10-17(23)4)33-14-25(28)29)13-24(26(22)30)19-5-7-20(8-6-19)27(31)32/h5-11,13,15,30H,12,14H2,1-4H3,(H,28,29)
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n/an/a 35n/an/an/an/a7.04



Karo Bio AB



Assay Description
IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.


Bioorg Med Chem Lett 17: 2018-21 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.009
BindingDB Entry DOI: 10.7270/Q2R20ZMS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18884
PNG
(2-(4-{[4-hydroxy-3-(4-nitrophenyl)-5-(propan-2-yl)...)
Show SMILES CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)cc(c1O)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C26H27NO6/c1-15(2)22-11-18(12-23-16(3)9-21(10-17(23)4)33-14-25(28)29)13-24(26(22)30)19-5-7-20(8-6-19)27(31)32/h5-11,13,15,30H,12,14H2,1-4H3,(H,28,29)
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n/an/a 680n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Half-maximum activation of human Thyroid hormone receptor beta 1 (hTRbeta1)


J Med Chem 45: 3310-20 (2002)


BindingDB Entry DOI: 10.7270/Q20G3JHX
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18884
PNG
(2-(4-{[4-hydroxy-3-(4-nitrophenyl)-5-(propan-2-yl)...)
Show SMILES CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)cc(c1O)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C26H27NO6/c1-15(2)22-11-18(12-23-16(3)9-21(10-17(23)4)33-14-25(28)29)13-24(26(22)30)19-5-7-20(8-6-19)27(31)32/h5-11,13,15,30H,12,14H2,1-4H3,(H,28,29)
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n/an/an/a 35n/an/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human TRbeta1


J Med Chem 55: 5649-75 (2012)


Article DOI: 10.1021/jm2004706
BindingDB Entry DOI: 10.7270/Q2DZ09FJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thyroid hormone receptor beta


(Homo sapiens (Human))
BDBM18884
PNG
(2-(4-{[4-hydroxy-3-(4-nitrophenyl)-5-(propan-2-yl)...)
Show SMILES CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)cc(c1O)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C26H27NO6/c1-15(2)22-11-18(12-23-16(3)9-21(10-17(23)4)33-14-25(28)29)13-24(26(22)30)19-5-7-20(8-6-19)27(31)32/h5-11,13,15,30H,12,14H2,1-4H3,(H,28,29)
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MCE
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PC sid
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n/an/an/a 35n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity against human Thyroid hormone receptor beta 1 (hTRbeta1) using radiolabeled T3


J Med Chem 45: 3310-20 (2002)


BindingDB Entry DOI: 10.7270/Q20G3JHX
More data for this
Ligand-Target Pair
3D
3D Structure (docked)